benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

C26H27N5O4 — CID 664255

IUPACbenzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
SMILESCc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C26H27N5O4/c1-17-8-7-11-20(12-17)29-13-18(2)14-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-9-5-4-6-10-19/h4-12,18H,13-16H2,1-3H3
InChIKeyYZKYVGFCFQWCDA-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.74
Rot. Bonds5

About benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 664255) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
PubChem CID664255
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Namebenzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
SMILESCc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C26H27N5O4/c1-17-8-7-11-20(12-17)29-13-18(2)14-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-9-5-4-6-10-19/h4-12,18H,13-16H2,1-3H3
InChIKeyYZKYVGFCFQWCDA-UHFFFAOYSA-N
XLogP2.74
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?
The IUPAC name of benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 664255) is benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.
What is the SMILES notation for benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?
The canonical SMILES for benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1.
What is the InChIKey of benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?
The InChIKey is YZKYVGFCFQWCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-17-8-7-11-20(12-17)29-13-18(2)14-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-9-5-4-6-10-19/h4-12,18H,13-16H2,1-3H3.
What are the key properties of benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?
benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 473.53 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 664255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).